# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2044834'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-10-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H22 Cu Mo8 N10 O26'
_chemical_formula_sum            'C16 H22 Cu Mo8 N10 O26'
_chemical_formula_weight         1601.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7823(16)
_cell_length_b                   13.188(2)
_cell_length_c                   13.277(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.255(3)
_cell_angle_gamma                90
_cell_volume                     1882.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2368
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0561 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.7868.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.825
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9939
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.792
_diffrn_reflns_theta_min         2.180
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2370
_reflns_number_total             3588
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1045
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C5(H5a,H5b), C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C8(H8), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo3 Mo 0.36849(7) 0.51977(5) 0.27173(5) 0.0265(2) Uani 1 1 d . . . . .
Mo2 Mo 0.31701(7) 0.34011(6) 0.05383(5) 0.0284(2) Uani 1 1 d . . . . .
Mo1 Mo 0.41342(7) 0.55097(5) -0.09263(5) 0.0253(2) Uani 1 1 d . . . . .
Mo4 Mo 0.47943(8) 0.29691(6) -0.15791(6) 0.0301(2) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.500000 0.500000 0.0319(4) Uani 1 2 d S . P . .
O11 O 0.4360(5) 0.4577(4) -0.1986(4) 0.0266(14) Uani 1 1 d . . . . .
O13 O 0.5026(5) 0.6033(4) 0.0163(4) 0.0260(14) Uani 1 1 d . . . . .
O4 O 0.3927(5) 0.4287(4) 0.1539(4) 0.0279(14) Uani 1 1 d . . . . .
O2 O 0.3552(5) 0.6389(4) 0.2048(4) 0.0314(15) Uani 1 1 d . . . . .
O8 O 0.3188(6) 0.2976(4) -0.0838(4) 0.0339(15) Uani 1 1 d . . . . .
O7 O 0.2852(5) 0.4994(4) -0.0249(4) 0.0310(15) Uani 1 1 d . . . . .
O1 O 0.4302(6) 0.5588(4) 0.3851(4) 0.0348(16) Uani 1 1 d . . . . .
O3 O 0.2189(6) 0.4911(5) 0.3054(4) 0.0377(16) Uani 1 1 d . . . . .
O5 O 0.3632(6) 0.2297(4) 0.1046(4) 0.0392(17) Uani 1 1 d . . . . .
O12 O 0.3585(6) 0.6550(4) -0.1483(5) 0.0379(16) Uani 1 1 d . . . . .
O6 O 0.1639(6) 0.3492(5) 0.0907(4) 0.0396(16) Uani 1 1 d . . . . .
O10 O 0.4370(6) 0.2534(5) -0.2693(4) 0.0420(17) Uani 1 1 d . . . . .
O9 O 0.5477(6) 0.1968(5) -0.1028(5) 0.0448(18) Uani 1 1 d . . . . .
N3 N 0.5548(7) 0.7885(5) 0.5947(5) 0.0315(18) Uani 1 1 d . . . . .
N2 N 0.5799(7) 0.6343(5) 0.6514(5) 0.035(2) Uani 1 1 d . . . . .
N4 N 0.3364(7) 0.9424(5) 0.8289(5) 0.0354(19) Uani 1 1 d . . . . .
N1 N 0.5356(7) 0.6291(6) 0.5566(5) 0.037(2) Uani 1 1 d . . . . .
N5 N 0.3438(8) 0.9558(7) 0.9889(6) 0.052(2) Uani 1 1 d . . . . .
C1 C 0.5218(9) 0.7216(7) 0.5245(7) 0.035(2) Uani 1 1 d . . . . .
H1 H 0.491923 0.738569 0.459148 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5917(9) 0.7318(7) 0.6712(7) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.622987 0.757330 0.733285 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5438(10) 0.9001(6) 0.5884(7) 0.045(3) Uani 1 1 d . . . . .
H3A H 0.487663 0.918420 0.530757 0.054 Uiso 1 1 calc R U . . .
H3B H 0.624531 0.929473 0.578931 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2950(10) 1.0365(7) 0.8545(8) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.268636 1.086929 0.808850 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3662(9) 0.9030(8) 0.7259(6) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.298968 0.922032 0.676999 0.049 Uiso 1 1 calc R U . . .
H5B H 0.368849 0.829568 0.728570 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2983(10) 1.0450(7) 0.9555(7) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.274605 1.100108 0.993375 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3679(10) 0.8938(8) 0.9113(7) 0.048(3) Uani 1 1 d . . . . .
H7 H 0.400927 0.828664 0.916435 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4935(10) 0.9426(8) 0.6867(8) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.485582 1.015460 0.678216 0.061 Uiso 1 1 calc R U . . .
H4B H 0.557595 0.931467 0.740777 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo3 O11 2.404(6) 3_665 ?
Mo3 O4 2.004(5) . ?
Mo3 O2 1.806(5) . ?
Mo3 O1 1.680(5) . ?
Mo3 O3 1.747(7) . ?
Mo3 N2 2.323(7) 3_666 ?
Mo2 O13 2.340(6) 3_665 ?
Mo2 O4 1.907(5) . ?
Mo2 O8 1.913(6) . ?
Mo2 O7 2.361(6) . ?
Mo2 O5 1.665(6) . ?
Mo2 O6 1.761(7) . ?
Mo1 O11 1.898(5) . ?
Mo1 O13 1.813(5) . ?
Mo1 O13 2.418(5) 3_665 ?
Mo1 O4 2.314(6) 3_665 ?
Mo1 O7 1.835(6) . ?
Mo1 O12 1.647(6) . ?
Mo4 O11 2.230(5) . ?
Mo4 O13 2.291(5) 3_665 ?
Mo4 O2 2.108(6) 3_665 ?
Mo4 O8 2.055(7) . ?
Mo4 O10 1.621(5) . ?
Mo4 O9 1.655(6) . ?
Cu1 O1 1.823(5) 3_666 ?
Cu1 O1 1.823(5) . ?
Cu1 N1 1.889(7) . ?
Cu1 N1 1.889(7) 3_666 ?
N3 C1 1.314(10) . ?
N3 C2 1.300(10) . ?
N3 C3 1.477(11) . ?
N2 N1 1.315(9) . ?
N2 C2 1.317(11) . ?
N4 C6 1.370(11) . ?
N4 C5 1.519(11) . ?
N4 C7 1.292(11) . ?
N1 C1 1.297(11) . ?
N5 C8 1.338(12) . ?
N5 C7 1.356(12) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.556(14) . ?
C6 H6 0.9300 . ?
C6 C8 1.344(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.591(14) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo3 O11 65.8(2) . 3_665 ?
O4 Mo3 N2 77.2(2) . 3_666 ?
O2 Mo3 O11 74.6(2) . 3_665 ?
O2 Mo3 O4 98.5(2) . . ?
O2 Mo3 N2 170.1(3) . 3_666 ?
O1 Mo3 O11 91.3(2) . 3_665 ?
O1 Mo3 O4 144.7(3) . . ?
O1 Mo3 O2 100.7(3) . . ?
O1 Mo3 O3 98.5(3) . . ?
O1 Mo3 N2 78.9(2) . 3_666 ?
O3 Mo3 O11 169.8(2) . 3_665 ?
O3 Mo3 O4 104.3(3) . . ?
O3 Mo3 O2 105.9(3) . . ?
O3 Mo3 N2 83.9(3) . 3_666 ?
N2 Mo3 O11 95.6(2) 3_666 3_665 ?
O13 Mo2 O7 68.74(19) 3_665 . ?
O4 Mo2 O13 75.9(2) . 3_665 ?
O4 Mo2 O8 144.2(3) . . ?
O4 Mo2 O7 78.7(2) . . ?
O8 Mo2 O13 69.2(2) . 3_665 ?
O8 Mo2 O7 81.3(2) . . ?
O5 Mo2 O13 102.0(3) . 3_665 ?
O5 Mo2 O4 98.8(2) . . ?
O5 Mo2 O8 96.1(3) . . ?
O5 Mo2 O7 170.7(3) . . ?
O5 Mo2 O6 101.8(3) . . ?
O6 Mo2 O13 155.9(3) . 3_665 ?
O6 Mo2 O4 97.2(3) . . ?
O6 Mo2 O8 111.2(3) . . ?
O6 Mo2 O7 87.4(3) . . ?
O11 Mo1 O13 72.6(2) . 3_665 ?
O11 Mo1 O4 69.2(2) . 3_665 ?
O13 Mo1 O11 138.5(2) . . ?
O13 Mo1 O13 80.0(2) . 3_665 ?
O13 Mo1 O4 78.3(2) . 3_665 ?
O13 Mo1 O7 97.1(2) . . ?
O4 Mo1 O13 85.69(19) 3_665 3_665 ?
O7 Mo1 O11 105.4(2) . . ?
O7 Mo1 O13 75.8(2) . 3_665 ?
O7 Mo1 O4 161.5(2) . 3_665 ?
O12 Mo1 O11 105.5(3) . . ?
O12 Mo1 O13 178.0(3) . 3_665 ?
O12 Mo1 O13 101.1(3) . . ?
O12 Mo1 O4 92.8(3) . 3_665 ?
O12 Mo1 O7 105.6(3) . . ?
O11 Mo4 O13 69.88(19) . 3_665 ?
O2 Mo4 O11 73.4(2) 3_665 . ?
O2 Mo4 O13 89.4(2) 3_665 3_665 ?
O8 Mo4 O11 86.7(2) . . ?
O8 Mo4 O13 68.1(2) . 3_665 ?
O8 Mo4 O2 154.3(2) . 3_665 ?
O10 Mo4 O11 94.3(3) . . ?
O10 Mo4 O13 162.4(3) . 3_665 ?
O10 Mo4 O2 93.5(3) . 3_665 ?
O10 Mo4 O8 104.4(3) . . ?
O10 Mo4 O9 101.9(3) . . ?
O9 Mo4 O11 160.8(2) . . ?
O9 Mo4 O13 95.1(3) . 3_665 ?
O9 Mo4 O2 95.3(3) . 3_665 ?
O9 Mo4 O8 98.9(3) . . ?
O1 Cu1 O1 180.0 . 3_666 ?
O1 Cu1 N1 90.5(3) 3_666 3_666 ?
O1 Cu1 N1 89.5(3) . 3_666 ?
O1 Cu1 N1 90.5(3) . . ?
O1 Cu1 N1 89.5(3) 3_666 . ?
N1 Cu1 N1 180.0 . 3_666 ?
Mo1 O11 Mo3 112.6(2) . 3_665 ?
Mo1 O11 Mo4 118.2(3) . . ?
Mo4 O11 Mo3 92.3(2) . 3_665 ?
Mo2 O13 Mo1 98.0(2) 3_665 3_665 ?
Mo1 O13 Mo2 102.2(2) . 3_665 ?
Mo1 O13 Mo1 100.0(2) . 3_665 ?
Mo1 O13 Mo4 151.7(3) . 3_665 ?
Mo4 O13 Mo2 96.96(19) 3_665 3_665 ?
Mo4 O13 Mo1 97.66(18) 3_665 3_665 ?
Mo3 O4 Mo1 112.2(2) . 3_665 ?
Mo2 O4 Mo3 146.8(3) . . ?
Mo2 O4 Mo1 100.2(2) . 3_665 ?
Mo3 O2 Mo4 117.2(3) . 3_665 ?
Mo2 O8 Mo4 121.8(3) . . ?
Mo1 O7 Mo2 117.2(3) . . ?
Mo3 O1 Cu1 136.9(3) . . ?
C1 N3 C3 127.8(7) . . ?
C2 N3 C1 102.6(8) . . ?
C2 N3 C3 129.5(8) . . ?
N1 N2 Mo3 115.7(5) . 3_666 ?
N1 N2 C2 105.4(7) . . ?
C2 N2 Mo3 138.6(5) . 3_666 ?
C6 N4 C5 128.9(8) . . ?
C7 N4 C6 108.0(8) . . ?
C7 N4 C5 122.2(8) . . ?
N2 N1 Cu1 118.4(5) . . ?
C1 N1 Cu1 134.6(6) . . ?
C1 N1 N2 106.9(7) . . ?
C8 N5 C7 111.4(8) . . ?
N3 C1 H1 123.8 . . ?
N1 C1 N3 112.4(8) . . ?
N1 C1 H1 123.8 . . ?
N3 C2 N2 112.7(8) . . ?
N3 C2 H2 123.6 . . ?
N2 C2 H2 123.6 . . ?
N3 C3 H3A 109.6 . . ?
N3 C3 H3B 109.6 . . ?
N3 C3 C4 110.1(8) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N4 C6 H6 125.1 . . ?
C8 C6 N4 109.8(9) . . ?
C8 C6 H6 125.1 . . ?
N4 C5 H5A 108.4 . . ?
N4 C5 H5B 108.4 . . ?
N4 C5 C4 115.3(7) . . ?
H5A C5 H5B 107.5 . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
N5 C8 C6 103.8(9) . . ?
N5 C8 H8 128.1 . . ?
C6 C8 H8 128.1 . . ?
N4 C7 N5 106.9(9) . . ?
N4 C7 H7 126.6 . . ?
N5 C7 H7 126.6 . . ?
C3 C4 C5 121.2(8) . . ?
C3 C4 H4A 107.0 . . ?
C3 C4 H4B 107.0 . . ?
C5 C4 H4A 107.0 . . ?
C5 C4 H4B 107.0 . . ?
H4A C4 H4B 106.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo3 N2 N1 Cu1 7.7(9) 3_666 . . . ?
Mo3 N2 N1 C1 -175.0(6) 3_666 . . . ?
Mo3 N2 C2 N3 173.7(7) 3_666 . . . ?
Cu1 N1 C1 N3 176.4(7) . . . . ?
O11 Mo3 O2 Mo4 -13.7(2) 3_665 . . 3_665 ?
O11 Mo3 O1 Cu1 -94.5(5) 3_665 . . . ?
O11 Mo1 O13 Mo2 51.6(4) . . . 3_665 ?
O11 Mo1 O13 Mo1 -48.9(4) . . . 3_665 ?
O11 Mo1 O13 Mo4 -176.8(5) . . . 3_665 ?
O11 Mo1 O7 Mo2 62.8(3) . . . . ?
O13 Mo1 O11 Mo3 -43.9(5) . . . 3_665 ?
O13 Mo1 O11 Mo3 -94.9(2) 3_665 . . 3_665 ?
O13 Mo1 O11 Mo4 62.0(5) . . . . ?
O13 Mo1 O11 Mo4 10.9(2) 3_665 . . . ?
O13 Mo1 O13 Mo2 100.5(3) 3_665 . . 3_665 ?
O13 Mo1 O13 Mo1 0.000(2) 3_665 . . 3_665 ?
O13 Mo1 O13 Mo4 -127.9(7) 3_665 . . 3_665 ?
O13 Mo1 O7 Mo2 -4.3(2) 3_665 . . . ?
O13 Mo1 O7 Mo2 -82.0(3) . . . . ?
O4 Mo3 O2 Mo4 -75.6(3) . . . 3_665 ?
O4 Mo3 O1 Cu1 -47.2(8) . . . . ?
O4 Mo1 O11 Mo3 -2.92(19) 3_665 . . 3_665 ?
O4 Mo1 O11 Mo4 102.9(3) 3_665 . . . ?
O4 Mo1 O13 Mo2 12.86(19) 3_665 . . 3_665 ?
O4 Mo1 O13 Mo1 -87.6(2) 3_665 . . 3_665 ?
O4 Mo1 O13 Mo4 144.4(7) 3_665 . . 3_665 ?
O4 Mo1 O7 Mo2 -7.7(8) 3_665 . . . ?
O2 Mo3 O1 Cu1 -169.1(5) . . . . ?
O7 Mo1 O11 Mo3 -164.3(2) . . . 3_665 ?
O7 Mo1 O11 Mo4 -58.5(3) . . . . ?
O7 Mo1 O13 Mo2 174.7(2) . . . 3_665 ?
O7 Mo1 O13 Mo1 74.2(3) . . . 3_665 ?
O7 Mo1 O13 Mo4 -53.7(7) . . . 3_665 ?
O1 Mo3 O2 Mo4 74.7(4) . . . 3_665 ?
O1 Cu1 N1 N2 -6.7(7) 3_666 . . . ?
O1 Cu1 N1 N2 173.3(7) . . . . ?
O1 Cu1 N1 C1 176.9(10) 3_666 . . . ?
O1 Cu1 N1 C1 -3.1(10) . . . . ?
O3 Mo3 O2 Mo4 176.9(3) . . . 3_665 ?
O3 Mo3 O1 Cu1 82.9(6) . . . . ?
O12 Mo1 O11 Mo3 84.2(3) . . . 3_665 ?
O12 Mo1 O11 Mo4 -170.0(3) . . . . ?
O12 Mo1 O13 Mo2 -77.8(3) . . . 3_665 ?
O12 Mo1 O13 Mo1 -178.3(3) . . . 3_665 ?
O12 Mo1 O13 Mo4 53.8(7) . . . 3_665 ?
O12 Mo1 O7 Mo2 174.3(3) . . . . ?
N3 C3 C4 C5 -55.4(12) . . . . ?
N2 Mo3 O1 Cu1 0.9(5) 3_666 . . . ?
N2 N1 C1 N3 -0.3(11) . . . . ?
N4 C6 C8 N5 0.9(12) . . . . ?
N4 C5 C4 C3 173.3(8) . . . . ?
N1 Cu1 O1 Mo3 -3.9(6) 3_666 . . . ?
N1 Cu1 O1 Mo3 176.1(6) . . . . ?
N1 N2 C2 N3 1.3(11) . . . . ?
C1 N3 C2 N2 -1.4(11) . . . . ?
C1 N3 C3 C4 136.1(10) . . . . ?
C2 N3 C1 N1 1.1(11) . . . . ?
C2 N3 C3 C4 -39.3(14) . . . . ?
C2 N2 N1 Cu1 -177.9(7) . . . . ?
C2 N2 N1 C1 -0.6(11) . . . . ?
C3 N3 C1 N1 -175.3(9) . . . . ?
C3 N3 C2 N2 174.8(9) . . . . ?
C6 N4 C5 C4 75.2(12) . . . . ?
C6 N4 C7 N5 1.5(12) . . . . ?
C5 N4 C6 C8 -170.6(9) . . . . ?
C5 N4 C7 N5 171.4(8) . . . . ?
C8 N5 C7 N4 -1.0(13) . . . . ?
C7 N4 C6 C8 -1.6(12) . . . . ?
C7 N4 C5 C4 -92.5(11) . . . . ?
C7 N5 C8 C6 0.0(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2044836'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo4 O13, C10 H14 Cu2 N4 O8, H2 O'
_chemical_formula_sum            'C10 H16 Cu2 Mo4 N4 O22'
_chemical_formula_weight         1055.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1802(5)
_cell_length_b                   13.4116(6)
_cell_length_c                   15.9634(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.6780(10)
_cell_angle_gamma                90
_cell_volume                     2393.45(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9479
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.323
_cell_measurement_theta_min      2.236
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.890
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0282 after correction.
The Ratio of minimum to maximum transmission is 0.6633.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.928
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17175
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         1.983
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5087
_reflns_number_total             5945
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.00202(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+3.1612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O17(H17A,H17B)
2.b Free rotating group:
 O1(H1A,H1B)
2.c Rotating group:
 O15(H15A,H15B), O16(H16A,H16B), O20(H20A,H20B)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.37846(2) -1.08612(2) -0.00473(2) 0.01551(7) Uani 1 1 d . . . . .
Mo2 Mo 0.38510(2) -0.92929(2) 0.14800(2) 0.02106(8) Uani 1 1 d . . . . .
Mo3 Mo 0.38184(3) -0.90904(2) -0.14012(2) 0.02076(8) Uani 1 1 d . . . . .
Mo4 Mo 0.61365(3) -1.25343(2) -0.01389(2) 0.02699(8) Uani 1 1 d . . . . .
O15 O 0.6014(3) -1.1735(2) -0.54315(17) 0.0447(7) Uani 1 1 d . . . . .
H15A H 0.653000 -1.198481 -0.578152 0.067 Uiso 1 1 d R U . . .
H15B H 0.580304 -1.113590 -0.540121 0.067 Uiso 1 1 d R U . . .
O9 O 0.5842(3) -1.3772(2) -0.0186(2) 0.0478(8) Uani 1 1 d . . . . .
O12 O 0.4055(2) -0.77635(18) -0.10342(16) 0.0317(6) Uani 1 1 d . . . . .
O16 O 0.4750(3) -1.3497(2) -0.4866(2) 0.0434(7) Uani 1 1 d . . . . .
H16A H 0.459739 -1.391311 -0.523797 0.065 Uiso 1 1 d R U . . .
H16B H 0.410789 -1.318527 -0.502283 0.065 Uiso 1 1 d R U . . .
O5 O 0.4093(2) -0.93082(16) 0.00222(13) 0.0189(4) Uani 1 1 d . . . . .
O20 O 0.0006(2) -1.0214(2) -0.12612(17) 0.0334(6) Uani 1 1 d . . . . .
H20A H 0.037774 -0.978626 -0.095312 0.050 Uiso 1 1 d R U . . .
H20B H -0.065036 -1.042005 -0.141082 0.050 Uiso 1 1 d R U . . .
O11 O 0.7668(3) -1.2454(2) -0.01617(19) 0.0401(7) Uani 1 1 d . . . . .
O17 O 0.0516(3) -0.92683(18) -0.28815(18) 0.0346(6) Uani 1 1 d . . . . .
H17A H 0.104725 -0.890100 -0.294444 0.052 Uiso 1 1 d R U . . .
H17B H -0.013685 -0.895260 -0.273204 0.052 Uiso 1 1 d R U . . .
O3 O 0.4174(2) -0.79399(18) 0.12542(15) 0.0280(5) Uani 1 1 d . . . . .
O10 O 0.4174(3) -0.9004(2) -0.24305(16) 0.0382(7) Uani 1 1 d . . . . .
O4AA O 0.41271(19) -1.05459(17) -0.12125(13) 0.0189(4) Uani 1 1 d . . . . .
O0AA O 0.4136(3) -0.9354(2) 0.25286(16) 0.0378(6) Uani 1 1 d . . . . .
O7 O 0.4206(2) -1.21151(17) -0.00873(15) 0.0258(5) Uani 1 1 d . . . . .
O2 O 0.2330(2) -0.9320(2) 0.13892(18) 0.0353(6) Uani 1 1 d . . . . .
O4 O 0.4146(2) -1.06989(16) 0.11467(13) 0.0197(4) Uani 1 1 d . . . . .
O8 O 0.2297(2) -0.9192(2) -0.13992(18) 0.0347(6) Uani 1 1 d . . . . .
O6 O 0.2271(2) -1.0895(2) -0.00367(16) 0.0290(6) Uani 1 1 d . . . . .
O13 O 0.7135(3) -1.3637(2) -0.22491(18) 0.0424(7) Uani 1 1 d . . . . .
O14 O 0.6066(2) -1.3356(2) -0.34071(19) 0.0373(6) Uani 1 1 d . . . . .
O19 O 0.2825(3) -1.29050(19) -0.16843(16) 0.0335(6) Uani 1 1 d . . . . .
O18 O 0.1437(2) -1.1723(2) -0.17189(16) 0.0337(6) Uani 1 1 d . . . . .
Cu1 Cu 0.59434(4) -1.25365(4) -0.44051(3) 0.03380(12) Uani 1 1 d . . . . .
Cu2 Cu 0.09518(4) -1.05037(3) -0.22791(3) 0.02860(11) Uani 1 1 d . . . . .
C1 C 0.8027(4) -1.1133(3) -0.4171(2) 0.0346(8) Uani 1 1 d . . . . .
H1 H 0.780634 -1.082263 -0.466998 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9004(4) -1.0792(3) -0.3728(3) 0.0345(9) Uani 1 1 d . . . . .
H2 H 0.942079 -1.024346 -0.392971 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8749(3) -1.2013(3) -0.2748(2) 0.0267(7) Uani 1 1 d . . . . .
H3 H 0.899017 -1.233988 -0.226105 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7749(3) -1.2349(2) -0.3186(2) 0.0232(6) Uani 1 1 d . . . . .
C5 C 0.6952(3) -1.3188(3) -0.2905(2) 0.0279(7) Uani 1 1 d . . . . .
C6 C 0.3757(4) -1.0775(3) -0.4106(2) 0.0315(8) Uani 1 1 d . . . . .
H6 H 0.403066 -1.045059 -0.458120 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2779(4) -1.0383(3) -0.3690(2) 0.0309(8) Uani 1 1 d . . . . .
H7 H 0.242370 -0.979941 -0.388636 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3875(3) -1.2037(3) -0.3172(2) 0.0306(8) Uani 1 1 d . . . . .
H8 H 0.423814 -1.261648 -0.297513 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2896(3) -1.1667(2) -0.2750(2) 0.0237(7) Uani 1 1 d . . . . .
C10 C 0.2368(3) -1.2152(3) -0.1998(2) 0.0268(7) Uani 1 1 d . . . . .
N1 N 0.7388(3) -1.1905(2) -0.38939(18) 0.0268(6) Uani 1 1 d . . . . .
N2 N 0.9374(3) -1.1224(2) -0.30160(19) 0.0287(6) Uani 1 1 d . . . . .
N3 N 0.4318(3) -1.1598(2) -0.38489(18) 0.0285(6) Uani 1 1 d . . . . .
N4 N 0.2343(3) -1.0833(2) -0.30125(18) 0.0248(6) Uani 1 1 d . . . . .
O1 O 0.4092(3) -1.0896(3) -0.6112(2) 0.0525(9) Uani 1 1 d G . . . .
H1A H 0.349130 -1.128379 -0.612146 0.079 Uiso 1 1 d G U . . .
H1B H 0.408283 -1.053321 -0.654857 0.079 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 3.2201(4) . ?
Mo1 Mo3 3.2117(4) . ?
Mo1 O5 2.384(2) 3_635 ?
Mo1 O5 2.114(2) . ?
Mo1 O4AA 1.950(2) . ?
Mo1 O7 1.748(2) . ?
Mo1 O4 1.956(2) . ?
Mo1 O6 1.693(2) . ?
Mo2 O5 2.346(2) . ?
Mo2 O3 1.886(3) . ?
Mo2 O4AA 2.315(2) 3_635 ?
Mo2 O0AA 1.702(3) . ?
Mo2 O2 1.705(3) . ?
Mo2 O4 1.988(2) . ?
Mo3 O12 1.891(3) . ?
Mo3 O5 2.308(2) . ?
Mo3 O10 1.699(3) . ?
Mo3 O4AA 2.005(2) . ?
Mo3 O4 2.324(2) 3_635 ?
Mo3 O8 1.707(3) . ?
Mo4 O9 1.694(3) . ?
Mo4 O12 1.929(3) 3_635 ?
Mo4 O5 2.491(2) 3_635 ?
Mo4 O11 1.717(3) . ?
Mo4 O3 1.918(3) 3_635 ?
Mo4 O7 2.233(3) . ?
O15 H15A 0.8742 . ?
O15 H15B 0.8393 . ?
O15 Cu1 1.962(3) . ?
O16 H16A 0.8302 . ?
O16 H16B 0.8650 . ?
O16 Cu1 1.990(3) . ?
O20 H20A 0.8597 . ?
O20 H20B 0.8169 . ?
O20 Cu2 1.988(3) . ?
O17 H17A 0.7787 . ?
O17 H17B 0.8797 . ?
O17 Cu2 1.974(3) . ?
O13 C5 1.224(5) . ?
O14 Cu1 1.939(3) . ?
O14 C5 1.286(4) . ?
O19 C10 1.235(4) . ?
O18 Cu2 1.938(3) . ?
O18 C10 1.275(5) . ?
Cu1 N1 1.990(3) . ?
Cu1 N3 2.390(3) . ?
Cu2 N2 2.320(3) 1_455 ?
Cu2 N4 2.007(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(6) . ?
C1 N1 1.336(5) . ?
C2 H2 0.9300 . ?
C2 N2 1.338(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C3 N2 1.340(5) . ?
C4 C5 1.507(5) . ?
C4 N1 1.336(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(5) . ?
C6 N3 1.332(5) . ?
C7 H7 0.9300 . ?
C7 N4 1.336(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(5) . ?
C8 N3 1.331(5) . ?
C9 C10 1.494(5) . ?
C9 N4 1.343(4) . ?
O1 H1A 0.8492 . ?
O1 H1B 0.8502 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo3 Mo1 Mo2 91.498(10) . . ?
O5 Mo1 Mo2 84.89(5) 3_635 . ?
O5 Mo1 Mo2 46.71(6) . . ?
O5 Mo1 Mo3 85.48(5) 3_635 . ?
O5 Mo1 Mo3 45.85(6) . . ?
O5 Mo1 O5 75.15(9) . 3_635 ?
O4AA Mo1 Mo2 125.28(7) . . ?
O4AA Mo1 Mo3 36.26(7) . . ?
O4AA Mo1 O5 78.62(9) . . ?
O4AA Mo1 O5 77.80(8) . 3_635 ?
O4AA Mo1 O4 149.85(9) . . ?
O7 Mo1 Mo2 130.72(8) . . ?
O7 Mo1 Mo3 132.97(8) . . ?
O7 Mo1 O5 154.99(11) . . ?
O7 Mo1 O5 79.84(10) . 3_635 ?
O7 Mo1 O4AA 96.76(11) . . ?
O7 Mo1 O4 95.16(10) . . ?
O4 Mo1 Mo2 35.60(7) . . ?
O4 Mo1 Mo3 124.72(7) . . ?
O4 Mo1 O5 78.90(9) . . ?
O4 Mo1 O5 77.21(9) . 3_635 ?
O6 Mo1 Mo2 91.38(9) . . ?
O6 Mo1 Mo3 92.65(9) . . ?
O6 Mo1 O5 175.78(10) . 3_635 ?
O6 Mo1 O5 100.84(11) . . ?
O6 Mo1 O4AA 102.88(11) . . ?
O6 Mo1 O7 104.14(12) . . ?
O6 Mo1 O4 100.87(11) . . ?
O5 Mo2 Mo1 40.99(5) . . ?
O3 Mo2 Mo1 119.12(7) . . ?
O3 Mo2 O5 78.13(9) . . ?
O3 Mo2 O4AA 82.25(10) . 3_635 ?
O3 Mo2 O4 145.98(10) . . ?
O4AA Mo2 Mo1 79.24(5) 3_635 . ?
O4AA Mo2 O5 72.07(8) 3_635 . ?
O0AA Mo2 Mo1 135.67(10) . . ?
O0AA Mo2 O5 162.29(12) . . ?
O0AA Mo2 O3 101.56(13) . . ?
O0AA Mo2 O4AA 90.29(12) . 3_635 ?
O0AA Mo2 O2 104.91(14) . . ?
O0AA Mo2 O4 100.81(12) . . ?
O2 Mo2 Mo1 84.69(9) . . ?
O2 Mo2 O5 92.40(11) . . ?
O2 Mo2 O3 101.39(13) . . ?
O2 Mo2 O4AA 163.13(10) . 3_635 ?
O2 Mo2 O4 97.21(12) . . ?
O4 Mo2 Mo1 34.94(6) . . ?
O4 Mo2 O5 72.83(8) . . ?
O4 Mo2 O4AA 72.33(9) . 3_635 ?
O12 Mo3 Mo1 119.35(8) . . ?
O12 Mo3 O5 78.32(10) . . ?
O12 Mo3 O4AA 147.85(10) . . ?
O12 Mo3 O4 85.82(10) . 3_635 ?
O5 Mo3 Mo1 41.09(5) . . ?
O5 Mo3 O4 72.19(8) . 3_635 ?
O10 Mo3 Mo1 134.90(10) . . ?
O10 Mo3 O12 101.66(13) . . ?
O10 Mo3 O5 158.58(11) . . ?
O10 Mo3 O4AA 99.77(12) . . ?
O10 Mo3 O4 86.41(11) . 3_635 ?
O10 Mo3 O8 104.60(14) . . ?
O4AA Mo3 Mo1 35.13(6) . . ?
O4AA Mo3 O5 73.03(8) . . ?
O4AA Mo3 O4 71.87(8) . 3_635 ?
O4 Mo3 Mo1 79.15(5) 3_635 . ?
O8 Mo3 Mo1 85.43(9) . . ?
O8 Mo3 O12 102.12(13) . . ?
O8 Mo3 O5 96.25(11) . . ?
O8 Mo3 O4AA 95.29(11) . . ?
O8 Mo3 O4 164.58(11) . 3_635 ?
O9 Mo4 O12 102.87(14) . 3_635 ?
O9 Mo4 O5 162.81(13) . 3_635 ?
O9 Mo4 O11 104.68(16) . . ?
O9 Mo4 O3 104.51(14) . 3_635 ?
O9 Mo4 O7 93.51(13) . . ?
O12 Mo4 O5 73.11(9) 3_635 3_635 ?
O12 Mo4 O7 78.09(10) 3_635 . ?
O11 Mo4 O12 97.47(13) . 3_635 ?
O11 Mo4 O5 92.47(11) . 3_635 ?
O11 Mo4 O3 97.41(13) . 3_635 ?
O11 Mo4 O7 161.81(12) . . ?
O3 Mo4 O12 144.23(11) 3_635 3_635 ?
O3 Mo4 O5 73.92(9) 3_635 3_635 ?
O3 Mo4 O7 77.67(10) 3_635 . ?
O7 Mo4 O5 69.35(8) . 3_635 ?
H15A O15 H15B 126.3 . . ?
Cu1 O15 H15A 110.9 . . ?
Cu1 O15 H15B 117.5 . . ?
Mo3 O12 Mo4 118.61(13) . 3_635 ?
H16A O16 H16B 87.5 . . ?
Cu1 O16 H16A 146.1 . . ?
Cu1 O16 H16B 110.1 . . ?
Mo1 O5 Mo1 104.85(9) . 3_635 ?
Mo1 O5 Mo2 92.30(8) . . ?
Mo1 O5 Mo3 93.06(8) . . ?
Mo1 O5 Mo4 90.42(7) 3_635 3_635 ?
Mo1 O5 Mo4 164.66(11) . 3_635 ?
Mo2 O5 Mo1 96.24(8) . 3_635 ?
Mo2 O5 Mo4 84.49(7) . 3_635 ?
Mo3 O5 Mo1 97.19(8) . 3_635 ?
Mo3 O5 Mo2 163.75(11) . . ?
Mo3 O5 Mo4 86.30(7) . 3_635 ?
H20A O20 H20B 145.1 . . ?
Cu2 O20 H20A 109.8 . . ?
Cu2 O20 H20B 100.3 . . ?
H17A O17 H17B 111.5 . . ?
Cu2 O17 H17A 114.2 . . ?
Cu2 O17 H17B 118.2 . . ?
Mo2 O3 Mo4 117.61(12) . 3_635 ?
Mo1 O4AA Mo2 111.03(10) . 3_635 ?
Mo1 O4AA Mo3 108.61(10) . . ?
Mo3 O4AA Mo2 103.30(9) . 3_635 ?
Mo1 O7 Mo4 120.30(12) . . ?
Mo1 O4 Mo2 109.46(10) . . ?
Mo1 O4 Mo3 110.34(10) . 3_635 ?
Mo2 O4 Mo3 103.53(9) . 3_635 ?
C5 O14 Cu1 117.3(2) . . ?
C10 O18 Cu2 116.4(2) . . ?
O15 Cu1 O16 94.55(14) . . ?
O15 Cu1 N1 93.95(13) . . ?
O15 Cu1 N3 93.45(12) . . ?
O16 Cu1 N3 88.23(11) . . ?
O14 Cu1 O15 173.47(12) . . ?
O14 Cu1 O16 88.72(13) . . ?
O14 Cu1 N1 81.66(12) . . ?
O14 Cu1 N3 92.30(12) . . ?
N1 Cu1 O16 164.71(13) . . ?
N1 Cu1 N3 103.92(11) . . ?
O20 Cu2 N2 94.99(11) . 1_455 ?
O20 Cu2 N4 160.64(12) . . ?
O17 Cu2 O20 95.94(12) . . ?
O17 Cu2 N2 85.47(11) . 1_455 ?
O17 Cu2 N4 95.10(12) . . ?
O18 Cu2 O20 86.35(11) . . ?
O18 Cu2 O17 177.57(12) . . ?
O18 Cu2 N2 95.13(11) . 1_455 ?
O18 Cu2 N4 82.48(11) . . ?
N4 Cu2 N2 101.70(11) . 1_455 ?
C2 C1 H1 119.5 . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 120.9(3) . . ?
C1 C2 H2 119.0 . . ?
N2 C2 C1 121.9(3) . . ?
N2 C2 H2 119.0 . . ?
C4 C3 H3 119.5 . . ?
N2 C3 H3 119.5 . . ?
N2 C3 C4 121.1(3) . . ?
C3 C4 C5 124.7(3) . . ?
N1 C4 C3 121.0(3) . . ?
N1 C4 C5 114.2(3) . . ?
O13 C5 O14 124.5(3) . . ?
O13 C5 C4 121.9(3) . . ?
O14 C5 C4 113.6(3) . . ?
C7 C6 H6 118.7 . . ?
N3 C6 H6 118.7 . . ?
N3 C6 C7 122.5(3) . . ?
C6 C7 H7 119.6 . . ?
N4 C7 C6 120.8(3) . . ?
N4 C7 H7 119.6 . . ?
C9 C8 H8 118.6 . . ?
N3 C8 H8 118.6 . . ?
N3 C8 C9 122.7(3) . . ?
C8 C9 C10 123.9(3) . . ?
N4 C9 C8 120.7(3) . . ?
N4 C9 C10 115.4(3) . . ?
O19 C10 O18 124.3(3) . . ?
O19 C10 C9 121.1(3) . . ?
O18 C10 C9 114.6(3) . . ?
C1 N1 Cu1 128.9(3) . . ?
C4 N1 Cu1 113.2(2) . . ?
C4 N1 C1 117.9(3) . . ?
C2 N2 Cu2 118.4(2) . 1_655 ?
C2 N2 C3 117.2(3) . . ?
C3 N2 Cu2 124.3(2) . 1_655 ?
C6 N3 Cu1 132.8(2) . . ?
C8 N3 Cu1 111.1(2) . . ?
C8 N3 C6 116.0(3) . . ?
C7 N4 Cu2 131.7(3) . . ?
C7 N4 C9 117.3(3) . . ?
C9 N4 Cu2 111.0(2) . . ?
H1A O1 H1B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 Mo2 O3 Mo4 22.73(17) . . . 3_635 ?
Mo1 Mo3 O12 Mo4 -15.59(18) . . . 3_635 ?
Mo2 Mo1 O7 Mo4 -76.71(15) . . . . ?
Mo3 Mo1 O7 Mo4 71.39(16) . . . . ?
O5 Mo1 O7 Mo4 -3.9(3) . . . . ?
O5 Mo1 O7 Mo4 -2.58(12) 3_635 . . . ?
O5 Mo2 O3 Mo4 22.57(13) . . . 3_635 ?
O5 Mo3 O12 Mo4 -18.00(14) . . . 3_635 ?
O10 Mo3 O12 Mo4 -176.12(15) . . . 3_635 ?
O4AA Mo1 O7 Mo4 73.69(14) . . . . ?
O4AA Mo2 O3 Mo4 95.78(13) 3_635 . . 3_635 ?
O4AA Mo3 O12 Mo4 -45.3(3) . . . 3_635 ?
O0AA Mo2 O3 Mo4 -175.51(15) . . . 3_635 ?
O2 Mo2 O3 Mo4 -67.50(16) . . . 3_635 ?
O4 Mo1 O7 Mo4 -78.57(14) . . . . ?
O4 Mo2 O3 Mo4 54.3(2) . . . 3_635 ?
O4 Mo3 O12 Mo4 -90.66(15) 3_635 . . 3_635 ?
O8 Mo3 O12 Mo4 75.97(17) . . . 3_635 ?
O6 Mo1 O7 Mo4 178.84(13) . . . . ?
Cu1 O14 C5 O13 179.1(3) . . . . ?
Cu1 O14 C5 C4 0.8(4) . . . . ?
Cu2 O18 C10 O19 176.3(3) . . . . ?
Cu2 O18 C10 C9 -3.4(4) . . . . ?
C1 C2 N2 Cu2 -175.6(3) . . . 1_655 ?
C1 C2 N2 C3 0.1(6) . . . . ?
C2 C1 N1 Cu1 179.6(3) . . . . ?
C2 C1 N1 C4 -1.7(6) . . . . ?
C3 C4 C5 O13 0.6(5) . . . . ?
C3 C4 C5 O14 178.9(3) . . . . ?
C3 C4 N1 Cu1 179.4(3) . . . . ?
C3 C4 N1 C1 0.5(5) . . . . ?
C4 C3 N2 Cu2 174.1(2) . . . 1_655 ?
C4 C3 N2 C2 -1.2(5) . . . . ?
C5 C4 N1 Cu1 -3.1(4) . . . . ?
C5 C4 N1 C1 177.9(3) . . . . ?
C6 C7 N4 Cu2 -178.7(3) . . . . ?
C6 C7 N4 C9 0.6(5) . . . . ?
C7 C6 N3 Cu1 177.0(3) . . . . ?
C7 C6 N3 C8 1.0(6) . . . . ?
C8 C9 C10 O19 3.3(5) . . . . ?
C8 C9 C10 O18 -177.0(3) . . . . ?
C8 C9 N4 Cu2 179.3(3) . . . . ?
C8 C9 N4 C7 -0.1(5) . . . . ?
C9 C8 N3 Cu1 -177.3(3) . . . . ?
C9 C8 N3 C6 -0.4(5) . . . . ?
C10 C9 N4 Cu2 0.2(4) . . . . ?
C10 C9 N4 C7 -179.2(3) . . . . ?
N1 C1 C2 N2 1.4(7) . . . . ?
N1 C4 C5 O13 -176.8(3) . . . . ?
N1 C4 C5 O14 1.6(4) . . . . ?
N2 C3 C4 C5 -176.2(3) . . . . ?
N2 C3 C4 N1 1.0(5) . . . . ?
N3 C6 C7 N4 -1.1(6) . . . . ?
N3 C8 C9 C10 179.0(3) . . . . ?
N3 C8 C9 N4 0.0(5) . . . . ?
N4 C9 C10 O19 -177.7(3) . . . . ?
N4 C9 C10 O18 2.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2044835'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H26 Mo8 N10 O28 Zn, 2(H2 O)'
_chemical_formula_sum            'C16 H30 Mo8 N10 O30 Zn'
_chemical_formula_weight         1675.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5733(7)
_cell_length_b                   13.5849(8)
_cell_length_c                   12.9020(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.7960(10)
_cell_angle_gamma                90
_cell_volume                     2014.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.101
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0740 before and 0.0324 after correction.
The Ratio of minimum to maximum transmission is 0.7585.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.762
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14671
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.475
_diffrn_reflns_theta_min         2.185
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3853
_reflns_number_total             5076
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+1.9963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Rotating group:
 O14(H14A,H14B)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C4(H4A,H4B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C1(H1), C6(H6), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo3 Mo 0.56626(4) 0.45050(3) -0.10124(3) 0.02210(11) Uani 1 1 d . . . . .
Mo4 Mo 0.65865(4) 0.48561(3) 0.27981(3) 0.02332(11) Uani 1 1 d . . . . .
Mo1 Mo 0.32566(4) 0.34370(3) -0.04346(3) 0.02812(12) Uani 1 1 d . . . . .
Mo2 Mo 0.51228(4) 0.30504(4) 0.16283(4) 0.03301(13) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.500000 0.500000 0.0438(3) Uani 1 2 d S . P . .
O2 O 0.5313(3) 0.5402(3) -0.2126(2) 0.0269(8) Uani 1 1 d . . . . .
O4 O 0.3792(3) 0.4308(3) -0.1493(2) 0.0256(7) Uani 1 1 d . . . . .
O10 O 0.5021(3) 0.4025(2) 0.0204(2) 0.0240(7) Uani 1 1 d . . . . .
O11 O 0.6642(3) 0.3702(3) 0.2051(3) 0.0297(8) Uani 1 1 d . . . . .
O3 O 0.6948(3) 0.5010(3) -0.0404(3) 0.0319(9) Uani 1 1 d . . . . .
O7 O 0.3515(3) 0.3040(3) 0.1000(3) 0.0361(9) Uani 1 1 d . . . . .
O12 O 0.8007(3) 0.5177(3) 0.3059(3) 0.0333(9) Uani 1 1 d . . . . .
O13 O 0.6190(3) 0.4458(3) 0.3991(3) 0.0335(9) Uani 1 1 d . . . . .
O1 O 0.6088(3) 0.3469(3) -0.1607(3) 0.0382(9) Uani 1 1 d . . . . .
O5 O 0.3615(4) 0.2360(3) -0.0989(3) 0.0465(11) Uani 1 1 d . . . . .
O6 O 0.1783(4) 0.3496(3) -0.0668(3) 0.0467(11) Uani 1 1 d . . . . .
O9 O 0.5696(4) 0.2109(3) 0.0990(4) 0.0514(12) Uani 1 1 d . . . . .
N2 N 0.4015(4) 0.3702(3) 0.6538(3) 0.0315(10) Uani 1 1 d . . . . .
O8 O 0.4869(4) 0.2567(4) 0.2788(3) 0.0550(13) Uani 1 1 d . . . . .
O14 O 0.6334(4) 0.5516(5) 0.6122(4) 0.0718(17) Uani 1 1 d . . . . .
H14A H 0.609314 0.552305 0.671878 0.108 Uiso 1 1 d R U . . .
H14B H 0.647744 0.611575 0.599878 0.108 Uiso 1 1 d R U . . .
N1 N 0.4795(4) 0.3683(4) 0.5807(4) 0.0442(13) Uani 1 1 d . . . . .
N4 N 0.6192(5) 0.0485(4) 0.8082(4) 0.0491(13) Uani 1 1 d . . . . .
N3 N 0.4363(5) 0.2167(5) 0.6180(5) 0.0593(17) Uani 1 1 d . . . . .
N5 N 0.6190(6) 0.0475(5) 0.9759(5) 0.072(2) Uani 1 1 d . . . . .
C2 C 0.3777(5) 0.2786(5) 0.6732(5) 0.0433(15) Uani 1 1 d . . . . .
H2 H 0.326497 0.258797 0.719614 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6096(7) 0.1051(6) 0.8915(5) 0.0586(19) Uani 1 1 d . . . . .
H7 H 0.598378 0.172933 0.890807 0.070 Uiso 1 1 calc R U . . .
C1 C 0.4977(7) 0.2752(6) 0.5619(6) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.547163 0.252679 0.515295 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6367(8) -0.0483(6) 0.8395(7) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.646199 -0.102717 0.797652 0.091 Uiso 1 1 calc R U . . .
C3 C 0.4316(7) 0.1037(6) 0.6251(8) 0.084(3) Uani 1 1 d . . . . .
H3A H 0.399716 0.085869 0.688703 0.101 Uiso 1 1 calc R U . . .
H3B H 0.378716 0.079250 0.566831 0.101 Uiso 1 1 calc R U . . .
C5 C 0.6282(8) 0.0880(7) 0.7046(6) 0.074(2) Uani 1 1 d . . . . .
H5A H 0.626607 0.159268 0.708564 0.089 Uiso 1 1 calc R U . . .
H5B H 0.703053 0.069144 0.684137 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6368(8) -0.0465(7) 0.9449(7) 0.079(3) Uani 1 1 d . . . . .
H8 H 0.647454 -0.100878 0.988799 0.095 Uiso 1 1 calc R U . . .
C4 C 0.5386(9) 0.0566(7) 0.6244(7) 0.084(3) Uani 1 1 d . . . . .
H4A H 0.565721 0.067565 0.557034 0.101 Uiso 1 1 calc R U . . .
H4B H 0.526990 -0.013616 0.631719 0.101 Uiso 1 1 calc R U . . .
O1W O 0.3207(8) 0.2413(8) 0.4029(8) 0.165(4) Uani 1 1 d . U . . .
H1WA H 0.270809 0.203096 0.370282 0.247 Uiso 1 1 d R U . . .
H1WB H 0.373569 0.219346 0.460062 0.247 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo3 O2 1.890(3) . ?
Mo3 O4 2.197(3) . ?
Mo3 O10 2.429(3) 3_665 ?
Mo3 O10 1.927(3) . ?
Mo3 O3 1.739(4) . ?
Mo3 O1 1.703(4) . ?
Mo4 O2 2.293(3) 3_665 ?
Mo4 O4 2.035(3) 3_665 ?
Mo4 O11 1.845(4) . ?
Mo4 O12 1.696(4) . ?
Mo4 O13 1.744(3) . ?
Mo4 N2 2.279(5) 3_666 ?
Mo1 O4 1.962(3) . ?
Mo1 O10 2.255(3) . ?
Mo1 O3 2.395(4) 3_665 ?
Mo1 O7 1.917(4) . ?
Mo1 O5 1.702(4) . ?
Mo1 O6 1.698(4) . ?
Mo2 O2 2.273(4) 3_665 ?
Mo2 O10 2.257(3) . ?
Mo2 O11 1.986(4) . ?
Mo2 O7 1.940(4) . ?
Mo2 O9 1.699(5) . ?
Mo2 O8 1.691(4) . ?
Zn1 O13 2.135(4) . ?
Zn1 O13 2.135(4) 3_666 ?
Zn1 O14 2.108(5) . ?
Zn1 O14 2.108(5) 3_666 ?
Zn1 N1 2.098(6) . ?
Zn1 N1 2.098(6) 3_666 ?
N2 N1 1.381(6) . ?
N2 C2 1.306(8) . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8503 . ?
N1 C1 1.309(9) . ?
N4 C7 1.337(9) . ?
N4 C6 1.384(9) . ?
N4 C5 1.455(9) . ?
N3 C2 1.337(8) . ?
N3 C1 1.334(10) . ?
N3 C3 1.540(10) . ?
N5 C7 1.335(9) . ?
N5 C8 1.361(11) . ?
C2 H2 0.9300 . ?
C7 H7 0.9300 . ?
C1 H1 0.9300 . ?
C6 H6 0.9300 . ?
C6 C8 1.359(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.394(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.440(12) . ?
C8 H8 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.9492 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo3 O4 75.45(14) . . ?
O2 Mo3 O10 75.24(13) . 3_665 ?
O2 Mo3 O10 140.21(14) . . ?
O4 Mo3 O10 82.03(12) . 3_665 ?
O10 Mo3 O4 74.14(13) . . ?
O10 Mo3 O10 75.66(14) . 3_665 ?
O3 Mo3 O2 100.56(16) . . ?
O3 Mo3 O4 159.61(16) . . ?
O3 Mo3 O10 77.64(15) . 3_665 ?
O3 Mo3 O10 99.07(15) . . ?
O1 Mo3 O2 103.75(17) . . ?
O1 Mo3 O4 95.72(16) . . ?
O1 Mo3 O10 104.26(17) . . ?
O1 Mo3 O10 177.69(15) . 3_665 ?
O1 Mo3 O3 104.62(18) . . ?
O4 Mo4 O2 70.70(13) 3_665 3_665 ?
O4 Mo4 N2 77.66(15) 3_665 3_666 ?
O11 Mo4 O2 76.32(14) . 3_665 ?
O11 Mo4 O4 93.40(14) . 3_665 ?
O11 Mo4 N2 163.19(16) . 3_666 ?
O12 Mo4 O2 167.97(15) . 3_665 ?
O12 Mo4 O4 97.41(16) . 3_665 ?
O12 Mo4 O11 103.27(17) . . ?
O12 Mo4 O13 104.78(17) . . ?
O12 Mo4 N2 92.09(18) . 3_666 ?
O13 Mo4 O2 86.89(14) . 3_665 ?
O13 Mo4 O4 148.23(16) . 3_665 ?
O13 Mo4 O11 103.10(17) . . ?
O13 Mo4 N2 79.08(17) . 3_666 ?
N2 Mo4 O2 87.23(15) 3_666 3_665 ?
O4 Mo1 O10 72.18(13) . . ?
O4 Mo1 O3 80.76(13) . 3_665 ?
O10 Mo1 O3 69.95(12) . 3_665 ?
O7 Mo1 O4 144.67(15) . . ?
O7 Mo1 O10 73.51(14) . . ?
O7 Mo1 O3 79.89(15) . 3_665 ?
O5 Mo1 O4 96.50(18) . . ?
O5 Mo1 O10 101.69(17) . . ?
O5 Mo1 O3 171.62(17) . 3_665 ?
O5 Mo1 O7 98.39(19) . . ?
O6 Mo1 O4 103.95(18) . . ?
O6 Mo1 O10 153.49(18) . . ?
O6 Mo1 O3 83.54(18) . 3_665 ?
O6 Mo1 O7 102.90(19) . . ?
O6 Mo1 O5 104.8(2) . . ?
O10 Mo2 O2 72.27(12) . 3_665 ?
O11 Mo2 O2 74.25(13) . 3_665 ?
O11 Mo2 O10 85.50(13) . . ?
O7 Mo2 O2 83.74(15) . 3_665 ?
O7 Mo2 O10 73.08(13) . . ?
O7 Mo2 O11 153.15(16) . . ?
O9 Mo2 O2 161.14(19) . 3_665 ?
O9 Mo2 O10 91.85(18) . . ?
O9 Mo2 O11 94.89(19) . . ?
O9 Mo2 O7 101.66(19) . . ?
O8 Mo2 O2 92.4(2) . 3_665 ?
O8 Mo2 O10 161.9(2) . . ?
O8 Mo2 O11 99.82(18) . . ?
O8 Mo2 O7 96.23(19) . . ?
O8 Mo2 O9 104.8(2) . . ?
O13 Zn1 O13 180.0 . 3_666 ?
O14 Zn1 O13 93.45(17) . . ?
O14 Zn1 O13 86.55(17) . 3_666 ?
O14 Zn1 O13 93.46(17) 3_666 3_666 ?
O14 Zn1 O13 86.54(17) 3_666 . ?
O14 Zn1 O14 180.0 . 3_666 ?
N1 Zn1 O13 82.67(16) 3_666 . ?
N1 Zn1 O13 82.67(16) . 3_666 ?
N1 Zn1 O13 97.33(16) . . ?
N1 Zn1 O13 97.33(16) 3_666 3_666 ?
N1 Zn1 O14 86.6(2) 3_666 . ?
N1 Zn1 O14 93.4(2) 3_666 3_666 ?
N1 Zn1 O14 86.6(2) . 3_666 ?
N1 Zn1 O14 93.4(2) . . ?
N1 Zn1 N1 180.0 3_666 . ?
Mo3 O2 Mo4 107.36(15) . 3_665 ?
Mo3 O2 Mo2 114.61(15) . 3_665 ?
Mo2 O2 Mo4 90.76(13) 3_665 3_665 ?
Mo4 O4 Mo3 105.90(15) 3_665 . ?
Mo1 O4 Mo3 104.98(14) . . ?
Mo1 O4 Mo4 149.07(18) . 3_665 ?
Mo3 O10 Mo3 104.34(14) . 3_665 ?
Mo3 O10 Mo1 104.01(14) . . ?
Mo3 O10 Mo2 150.88(18) . . ?
Mo1 O10 Mo3 96.96(12) . 3_665 ?
Mo1 O10 Mo2 92.73(12) . . ?
Mo2 O10 Mo3 96.93(12) . 3_665 ?
Mo4 O11 Mo2 115.99(18) . . ?
Mo3 O3 Mo1 115.25(18) . 3_665 ?
Mo1 O7 Mo2 115.70(19) . . ?
Mo4 O13 Zn1 133.4(2) . . ?
N1 N2 Mo4 121.8(4) . 3_666 ?
C2 N2 Mo4 131.8(4) . 3_666 ?
C2 N2 N1 106.4(5) . . ?
Zn1 O14 H14A 109.5 . . ?
Zn1 O14 H14B 109.5 . . ?
H14A O14 H14B 104.5 . . ?
N2 N1 Zn1 116.4(4) . . ?
C1 N1 Zn1 134.6(5) . . ?
C1 N1 N2 106.1(5) . . ?
C7 N4 C6 109.6(6) . . ?
C7 N4 C5 123.2(6) . . ?
C6 N4 C5 126.5(7) . . ?
C2 N3 C3 124.8(6) . . ?
C1 N3 C2 104.6(6) . . ?
C1 N3 C3 130.6(6) . . ?
C7 N5 C8 108.2(7) . . ?
N2 C2 N3 111.4(6) . . ?
N2 C2 H2 124.3 . . ?
N3 C2 H2 124.3 . . ?
N4 C7 H7 125.9 . . ?
N5 C7 N4 108.1(7) . . ?
N5 C7 H7 125.9 . . ?
N1 C1 N3 111.5(6) . . ?
N1 C1 H1 124.2 . . ?
N3 C1 H1 124.2 . . ?
N4 C6 H6 127.5 . . ?
C8 C6 N4 105.0(8) . . ?
C8 C6 H6 127.5 . . ?
N3 C3 H3A 108.6 . . ?
N3 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 N3 114.8(7) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
N4 C5 H5A 108.4 . . ?
N4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C4 C5 N4 115.3(8) . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
N5 C8 H8 125.4 . . ?
C6 C8 N5 109.1(7) . . ?
C6 C8 H8 125.4 . . ?
C3 C4 C5 115.1(9) . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
H1WA O1W H1WB 122.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo4 N2 N1 Zn1 -18.4(5) 3_666 . . . ?
Mo4 N2 N1 C1 178.2(5) 3_666 . . . ?
Mo4 N2 C2 N3 -177.8(4) 3_666 . . . ?
Zn1 N1 C1 N3 -158.8(5) . . . . ?
O2 Mo3 O3 Mo1 68.47(19) . . . 3_665 ?
O2 Mo4 O11 Mo2 -14.33(16) 3_665 . . . ?
O2 Mo4 O13 Zn1 -62.2(3) 3_665 . . . ?
O4 Mo3 O2 Mo4 -5.68(13) . . . 3_665 ?
O4 Mo3 O2 Mo2 93.44(17) . . . 3_665 ?
O4 Mo3 O3 Mo1 -8.1(5) . . . 3_665 ?
O4 Mo4 O11 Mo2 -83.53(19) 3_665 . . . ?
O4 Mo4 O13 Zn1 -17.9(5) 3_665 . . . ?
O10 Mo3 O2 Mo4 -46.9(3) . . . 3_665 ?
O10 Mo3 O2 Mo4 -91.11(15) 3_665 . . 3_665 ?
O10 Mo3 O2 Mo2 52.2(3) . . . 3_665 ?
O10 Mo3 O2 Mo2 8.01(14) 3_665 . . 3_665 ?
O10 Mo3 O3 Mo1 -3.70(15) 3_665 . . 3_665 ?
O10 Mo3 O3 Mo1 -76.74(19) . . . 3_665 ?
O11 Mo4 O13 Zn1 -137.4(3) . . . . ?
O3 Mo3 O2 Mo4 -165.19(16) . . . 3_665 ?
O3 Mo3 O2 Mo2 -66.1(2) . . . 3_665 ?
O12 Mo4 O11 Mo2 178.03(19) . . . . ?
O12 Mo4 O13 Zn1 114.9(3) . . . . ?
O13 Mo4 O11 Mo2 69.1(2) . . . . ?
O1 Mo3 O2 Mo4 86.76(19) . . . 3_665 ?
O1 Mo3 O2 Mo2 -174.13(18) . . . 3_665 ?
O1 Mo3 O3 Mo1 175.84(18) . . . 3_665 ?
N2 Mo4 O11 Mo2 -26.5(7) 3_666 . . . ?
N2 Mo4 O13 Zn1 25.6(3) 3_666 . . . ?
N2 N1 C1 N3 0.1(8) . . . . ?
N1 N2 C2 N3 0.6(7) . . . . ?
N4 C6 C8 N5 0.6(10) . . . . ?
N4 C5 C4 C3 77.4(11) . . . . ?
N3 C3 C4 C5 56.2(12) . . . . ?
C2 N2 N1 Zn1 163.0(4) . . . . ?
C2 N2 N1 C1 -0.4(7) . . . . ?
C2 N3 C1 N1 0.2(9) . . . . ?
C2 N3 C3 C4 -138.5(8) . . . . ?
C7 N4 C6 C8 0.1(9) . . . . ?
C7 N4 C5 C4 -121.3(9) . . . . ?
C7 N5 C8 C6 -1.1(10) . . . . ?
C1 N3 C2 N2 -0.5(8) . . . . ?
C1 N3 C3 C4 39.3(13) . . . . ?
C6 N4 C7 N5 -0.7(9) . . . . ?
C6 N4 C5 C4 69.2(11) . . . . ?
C3 N3 C2 N2 177.8(7) . . . . ?
C3 N3 C1 N1 -177.9(7) . . . . ?
C5 N4 C7 N5 -171.8(7) . . . . ?
C5 N4 C6 C8 170.8(8) . . . . ?
C8 N5 C7 N4 1.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2044837'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Cu Mo2 N2 O7'
_chemical_formula_sum            'C10 H8 Cu Mo2 N2 O7'
_chemical_formula_weight         523.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1238(7)
_cell_length_b                   10.8013(4)
_cell_length_c                   7.3539(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.5710(10)
_cell_angle_gamma                90
_cell_volume                     1355.85(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6706
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.412
_exptl_absorpt_correction_T_max  0.412
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0966 before and 0.0284 after correction.
The Ratio of minimum to maximum transmission is 0.6001.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.265
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3094
_reflns_number_total             3336
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0202
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+0.5954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C4(H4), C3(H3), C2(H2), C7(H7), C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.30621(2) 0.15039(2) 0.57400(2) 0.01742(6) Uani 1 1 d . . . . .
Mo1 Mo 0.14559(2) 0.25046(2) 0.79366(2) 0.01802(6) Uani 1 1 d . . . . .
Cu1 Cu 0.26267(2) 0.43643(2) 0.56726(4) 0.01866(7) Uani 1 1 d . . . . .
O3 O 0.17650(9) 0.30287(14) 0.5492(2) 0.0192(3) Uani 1 1 d . . . . .
O6 O 0.34268(9) 0.30445(14) 0.5811(2) 0.0227(3) Uani 1 1 d . . . . .
O5 O 0.24794(9) 0.11865(14) 0.3652(2) 0.0215(3) Uani 1 1 d . . . . .
O4 O 0.24816(10) 0.12072(14) 0.7616(2) 0.0228(3) Uani 1 1 d . . . . .
O1 O 0.08445(11) 0.36839(17) 0.8349(2) 0.0330(4) Uani 1 1 d . . . . .
O7 O 0.38559(10) 0.05444(15) 0.5888(3) 0.0333(4) Uani 1 1 d . . . . .
O2 O 0.08336(11) 0.13427(17) 0.7299(2) 0.0329(4) Uani 1 1 d . . . . .
N1 N 0.19162(11) 0.58312(17) 0.5353(3) 0.0222(4) Uani 1 1 d . . . . .
N2 N 0.34294(12) 0.56820(17) 0.5879(3) 0.0242(4) Uani 1 1 d . . . . .
C6 C 0.31518(15) 0.6834(2) 0.5476(3) 0.0269(5) Uani 1 1 d . . . . .
C5 C 0.22933(15) 0.6921(2) 0.5247(3) 0.0255(5) Uani 1 1 d . . . . .
C10 C 0.42040(15) 0.5528(2) 0.6246(4) 0.0344(6) Uani 1 1 d . . . . .
H10 H 0.439316 0.474263 0.655804 0.041 Uiso 1 1 calc R U . . .
C1 C 0.11345(15) 0.5825(2) 0.5219(4) 0.0299(5) Uani 1 1 d . . . . .
H1 H 0.087496 0.507205 0.528493 0.036 Uiso 1 1 calc R U . . .
C4 C 0.18790(18) 0.8024(2) 0.5008(4) 0.0399(7) Uani 1 1 d . . . . .
H4 H 0.214580 0.876974 0.493030 0.048 Uiso 1 1 calc R U . . .
C3 C 0.10778(18) 0.8008(3) 0.4886(4) 0.0436(7) Uani 1 1 d . . . . .
H3 H 0.079496 0.874125 0.473755 0.052 Uiso 1 1 calc R U . . .
C2 C 0.06971(17) 0.6894(3) 0.4988(4) 0.0403(7) Uani 1 1 d . . . . .
H2 H 0.015266 0.686017 0.490139 0.048 Uiso 1 1 calc R U . . .
C7 C 0.36570(18) 0.7824(3) 0.5347(5) 0.0439(7) Uani 1 1 d . . . . .
H7 H 0.346189 0.860420 0.502892 0.053 Uiso 1 1 calc R U . . .
C9 C 0.47263(17) 0.6486(3) 0.6177(5) 0.0446(7) Uani 1 1 d . . . . .
H9 H 0.525940 0.635481 0.645239 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4448(2) 0.7645(3) 0.5692(5) 0.0488(8) Uani 1 1 d . . . . .
H8 H 0.479379 0.830194 0.559988 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo2 O6 1.7766(15) . ?
Mo2 O5 1.7962(16) . ?
Mo2 O4 1.7927(16) . ?
Mo2 O7 1.7059(17) . ?
Mo1 O3 1.9961(15) 4_566 ?
Mo1 O3 1.9961(14) . ?
Mo1 O5 2.2804(16) 4_566 ?
Mo1 O4 2.2739(16) . ?
Mo1 O1 1.6915(17) . ?
Mo1 O2 1.6884(17) . ?
Cu1 O3 2.0603(15) . ?
Cu1 O6 1.9742(15) . ?
Cu1 O5 2.3036(15) 4_566 ?
Cu1 O4 2.3249(15) 4_565 ?
Cu1 N1 2.0001(19) . ?
Cu1 N2 1.9761(19) . ?
N1 C5 1.347(3) . ?
N1 C1 1.334(3) . ?
N2 C6 1.356(3) . ?
N2 C10 1.343(3) . ?
C6 C5 1.469(4) . ?
C6 C7 1.383(4) . ?
C5 C4 1.391(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.372(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.368(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.374(4) . ?
C2 H2 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.372(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.376(4) . ?
C8 H8 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mo2 O5 111.95(7) . . ?
O6 Mo2 O4 111.10(7) . . ?
O4 Mo2 O5 108.63(7) . . ?
O7 Mo2 O6 106.91(8) . . ?
O7 Mo2 O5 108.90(8) . . ?
O7 Mo2 O4 109.29(8) . . ?
O3 Mo1 O3 149.34(9) . 4_566 ?
O3 Mo1 O5 77.17(6) . 4_566 ?
O3 Mo1 O5 79.66(6) 4_566 4_566 ?
O3 Mo1 O4 79.57(6) . . ?
O3 Mo1 O4 76.73(6) 4_566 . ?
O4 Mo1 O5 79.64(6) . 4_566 ?
O1 Mo1 O3 99.78(7) . 4_566 ?
O1 Mo1 O3 99.23(7) . . ?
O1 Mo1 O5 88.11(8) . 4_566 ?
O1 Mo1 O4 167.66(8) . . ?
O2 Mo1 O3 99.27(7) . 4_566 ?
O2 Mo1 O3 99.64(7) . . ?
O2 Mo1 O5 168.92(8) . 4_566 ?
O2 Mo1 O4 89.36(8) . . ?
O2 Mo1 O1 102.92(10) . . ?
O3 Cu1 O5 75.43(6) . 4_566 ?
O3 Cu1 O4 74.39(6) . 4_565 ?
O6 Cu1 O3 89.32(6) . . ?
O6 Cu1 O5 83.84(6) . 4_566 ?
O6 Cu1 O4 83.00(6) . 4_565 ?
O6 Cu1 N1 172.41(7) . . ?
O6 Cu1 N2 92.32(7) . . ?
O5 Cu1 O4 147.09(6) 4_566 4_565 ?
N1 Cu1 O3 96.97(7) . . ?
N1 Cu1 O5 101.82(7) . 4_566 ?
N1 Cu1 O4 94.56(7) . 4_565 ?
N2 Cu1 O3 178.17(7) . . ?
N2 Cu1 O5 103.95(7) . 4_566 ?
N2 Cu1 O4 106.60(7) . 4_565 ?
N2 Cu1 N1 81.45(8) . . ?
Mo1 O3 Mo1 134.15(8) . 4_565 ?
Mo1 O3 Cu1 113.43(7) 4_565 . ?
Mo1 O3 Cu1 112.36(7) . . ?
Mo2 O6 Cu1 115.72(8) . . ?
Mo2 O5 Mo1 116.31(7) . 4_565 ?
Mo2 O5 Cu1 140.07(8) . 4_565 ?
Mo1 O5 Cu1 94.65(6) 4_565 4_565 ?
Mo2 O4 Mo1 116.73(7) . . ?
Mo2 O4 Cu1 140.22(9) . 4_566 ?
Mo1 O4 Cu1 95.02(6) . 4_566 ?
C5 N1 Cu1 114.13(16) . . ?
C1 N1 Cu1 127.01(16) . . ?
C1 N1 C5 118.9(2) . . ?
C6 N2 Cu1 114.48(16) . . ?
C10 N2 Cu1 126.58(16) . . ?
C10 N2 C6 118.8(2) . . ?
N2 C6 C5 114.4(2) . . ?
N2 C6 C7 120.9(2) . . ?
C7 C6 C5 124.7(2) . . ?
N1 C5 C6 114.7(2) . . ?
N1 C5 C4 120.9(2) . . ?
C4 C5 C6 124.4(2) . . ?
N2 C10 H10 118.8 . . ?
N2 C10 C9 122.4(3) . . ?
C9 C10 H10 118.8 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(2) . . ?
C2 C1 H1 118.8 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C8 118.9(3) . . ?
C8 C9 H9 120.6 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C5 C6 -2.9(3) . . . . ?
Cu1 N1 C5 C4 179.4(2) . . . . ?
Cu1 N1 C1 C2 -179.6(2) . . . . ?
Cu1 N2 C6 C5 9.3(3) . . . . ?
Cu1 N2 C6 C7 -172.2(2) . . . . ?
Cu1 N2 C10 C9 173.1(2) . . . . ?
O6 Mo2 O5 Mo1 -54.92(9) . . . 4_565 ?
O6 Mo2 O5 Cu1 82.11(13) . . . 4_565 ?
O6 Mo2 O4 Mo1 55.69(10) . . . . ?
O6 Mo2 O4 Cu1 -83.60(13) . . . 4_566 ?
O5 Mo2 O6 Cu1 61.06(11) . . . . ?
O5 Mo2 O4 Mo1 -67.88(9) . . . . ?
O5 Mo2 O4 Cu1 152.83(12) . . . 4_566 ?
O4 Mo2 O6 Cu1 -60.59(11) . . . . ?
O4 Mo2 O5 Mo1 68.14(9) . . . 4_565 ?
O4 Mo2 O5 Cu1 -154.83(12) . . . 4_565 ?
O7 Mo2 O6 Cu1 -179.76(9) . . . . ?
O7 Mo2 O5 Mo1 -172.92(8) . . . 4_565 ?
O7 Mo2 O5 Cu1 -35.89(15) . . . 4_565 ?
O7 Mo2 O4 Mo1 173.42(8) . . . . ?
O7 Mo2 O4 Cu1 34.13(15) . . . 4_566 ?
N1 C5 C4 C3 0.3(4) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
N2 C6 C5 N1 -4.2(3) . . . . ?
N2 C6 C5 C4 173.4(2) . . . . ?
N2 C6 C7 C8 -2.2(5) . . . . ?
N2 C10 C9 C8 -0.8(5) . . . . ?
C6 N2 C10 C9 -1.9(4) . . . . ?
C6 C5 C4 C3 -177.1(3) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C5 N1 C1 C2 -0.4(4) . . . . ?
C5 C6 C7 C8 176.2(3) . . . . ?
C5 C4 C3 C2 -0.6(5) . . . . ?
C10 N2 C6 C5 -175.2(2) . . . . ?
C10 N2 C6 C7 3.4(4) . . . . ?
C10 C9 C8 C7 2.0(5) . . . . ?
C1 N1 C5 C6 177.9(2) . . . . ?
C1 N1 C5 C4 0.2(4) . . . . ?
C4 C3 C2 C1 0.4(5) . . . . ?
C7 C6 C5 N1 177.3(3) . . . . ?
C7 C6 C5 C4 -5.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
